Molecule card · MolClass #44931

7965810

7965810: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7965810Mitochondrial Fusion · compound_name
MolClass ID: 44931
InChIKey: NTAYQQFNWIOEMY-UHFFFAOYSA-N
Canonical SMILES: CCC4(NC(c1ccccc1(O))C3C(=O)N(Cc2ccccc2)C(=O)C34)(C(=O)O)
Standard InChI: InChI=1S/C22H22N2O5/c1-2-22(21(28)29)17-16(18(23-22)14-10-6-7-11-15(14)25)19(26)24(20(17)27)12-13-8-4-3-5-9-13/h3-11,16-18,23,25H,2,12H2,1H3,(H,28,29)
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C3CNC(c4ccccc4)C3[CH]2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

4248279#41412
7968514#43941
4246872#44783

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.386; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7965810